MMsINC Database Search


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MMsINC code: MMs03269752

Type: Ionized
Formula: C₁₅H₂₃O₃-

SMILES:

O=C([O-])C=1CCC(CC=1)C(CC(=O)CC(C)C)C

InChI:

InChI=1/C15H24O3/c1-10(2)8-14(16)9-11(3)12-4-6-13(7-5-12)15(17)18/h6,10-12H,4-5,7-9H2,1-3H3,(H,17,18)/p-1/t11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.3376 kcal/mol

Physical Properties
Molecular Weight: 251.346 g/mol	logS: -3.6632	SlogP: 2.1042	Reactive groups: 1

Topological Properties
Globularity: 0.0389501	Sterimol/B1: 2.64182	Sterimol/B2: 3.27097	Sterimol/B3: 3.4387
Sterimol/B4: 4.95938	Sterimol/L: 16.9411

Surface and Volume Properties
Accessible surface: 511.27	Positive charged surface: 338.21	Negative charged surface: 173.06	Volume: 268.625
Hydrophobic surface: 328.612	Hydrophilic surface: 182.658

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs03269751
PUBCHEM-ZINC05440578